N-(4,4-dimethylpentyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 522834
• Molecular Formular: C17H30N4O2S
• Molecular Mass: 354.5107
• Monoisotopic Mass: 354.20894722
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCCC(C)(C)C)C1CNCCC1
• Canonical SMILES: CC(CCCNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C17H30N4O2S/c1-17(2,3)8-6-10-19-16-20-12-14(24(4,22)23)15(21-16)13-7-5-9-18-11-13/h12-13,18H,5-11H2,1-4H3,(H,19,20,21)
• InChIKey: ZPZVOLGQUBJWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,4-dimethylpentyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(4,4-dimethylpentyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-(4,4-dimethylpentyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5473995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3468252
• LogD (pH = 7.4): -0.09300865
• Log P: 1.7879976
• Molar Refractivity: 99.2331 cm^3
• Polarizability: 38.48771 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -2.19
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7